Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL187437

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL187437
Phase Preclinical
Structure Type MOL
InChI Key XJYIPYGBDWACTE-BJMVGYQFSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.62
ALogP
5
HBA
0
HBD
54.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C19H20O5
MW 328.36
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness 0.07

Activity Summary

IC50 11 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 5.35 5.35 4500.0 1
GTPase KRas
CHEMBL2189121
 IC50 5.08 5.08 8290.0 1
HEp-2
CHEMBL614735
 IC50 5.06 5.06 8620.0 1
PC-3
CHEMBL390
 IC50 4.87 4.87 13430.0 1
HOP-62
CHEMBL614643
 IC50 4.86 4.86 13750.0 1
HT-29
CHEMBL384
 IC50 4.67 4.67 21310.0 1
HCT-15
CHEMBL612263
 IC50 4.65 4.65 22230.0 1
OVCAR-5
CHEMBL614214
 IC50 4.6 4.6 25010.0 1
DU-145
CHEMBL613508
 IC50 4.59 4.59 25400.0 1
SNB-78
CHEMBL612543
 IC50 4.54 4.54 28700.0 1
SiHa
CHEMBL612542
 IC50 4.19 4.19 64600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 4500.0 nM 5.35 Antiproliferative activity against human K562 cells after 5 days by MTT assay 19837593
GTPase KRas IC50 = 8290.0 nM 5.08 Inhibition of GFP-tagged KRAS G12V mutant (unknown origin) expressed in MDCK cel... 32276831
HEp-2 IC50 = 8620.0 nM 5.06 Antiproliferative activity against human cancer Hep-2 cell line 15893928
PC-3 IC50 = 13430.0 nM 4.87 Antiproliferative activity against prostate cancer PC-3 cell line 15893928
HOP-62 IC50 = 13750.0 nM 4.86 Antiproliferative activity against human cancer HOP-62 cell line 15893928
HT-29 IC50 = 21310.0 nM 4.67 Antiproliferative activity against Colon cancer HT-29 cell line 15893928
HCT-15 IC50 = 22230.0 nM 4.65 Antiproliferative activity against human colon cancer HCT-15 cell line 15893928
OVCAR-5 IC50 = 25010.0 nM 4.6 Antiproliferative activity against human cancer OVCAR-5 cell line 15893928
DU-145 IC50 = 25400.0 nM 4.59 Antiproliferative activity against human cancer DU-145 cell line 15893928
SNB-78 IC50 = 28700.0 nM 4.54 Antiproliferative activity against human cancer SNB-78 cell line 15893928
SiHa IC50 = 64600.0 nM 4.19 Antiproliferative activity against human SIHA cell line 15893928

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-9969-1 Mus musculus 6
32276831 10.1016/j.bmcl.2020.127144 GTPase KRas 2
20064725 10.1016/j.bmc.2009.11.066 THP-1 2
15893928 10.1016/j.bmcl.2005.03.121 PC-3 1
20064725 10.1016/j.bmc.2009.11.066 HCT-116 1
20064725 10.1016/j.bmc.2009.11.066 NCI-H460 1
20064725 10.1016/j.bmc.2009.11.066 Calu-1 1
20064725 10.1016/j.bmc.2009.11.066 PANC-1 1
20064725 10.1016/j.bmc.2009.11.066 ACHN 1
19837593 10.1016/j.bmc.2009.09.039 K562 1
15893928 10.1016/j.bmcl.2005.03.121 DU-145 1
15893928 10.1016/j.bmcl.2005.03.121 HT-29 1
15893928 10.1016/j.bmcl.2005.03.121 SiHa 1
15893928 10.1016/j.bmcl.2005.03.121 HEp-2 1
15893928 10.1016/j.bmcl.2005.03.121 HOP-62 1
15893928 10.1016/j.bmcl.2005.03.121 A549 1
15893928 10.1016/j.bmcl.2005.03.121 SW-620 1
15893928 10.1016/j.bmcl.2005.03.121 HCT-15 1
15893928 10.1016/j.bmcl.2005.03.121 SNB-78 1
15893928 10.1016/j.bmcl.2005.03.121 OVCAR-5 1

Data from ChEMBL 36 via Core Engine